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ACROSORGANICS-ZINC01727211

 MMsINC code: MMs00011684
Type: Neutral
Formula: C10H12O4S
SMILES:   S(OCC1OC1)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C10H12O4S/c1-8-2-4-10(5-3-8)15(11,12)14-7-9-6-13-9/h2-5,9H,6-7H2,1H3/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=37.2586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.268 g/mol  logS: -2.54553  SlogP: 1.09912  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.112823  Sterimol/B1: 2.52068  Sterimol/B2: 3.00744  Sterimol/B3: 4.01603
  Sterimol/B4: 6.37993  Sterimol/L: 13.1058 
 
 Surface and Volume Properties
  Accessible surface: 428.73  Positive charged surface: 206.285  Negative charged surface: 222.445  Volume: 199.625
  Hydrophobic surface: 327.537  Hydrophilic surface: 101.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.